2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium

C14H13ClN+ — CID 101166091

IUPAC2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
SMILESClc1cccc[n+]1C/C=C/c1ccccc1
InChIInChI=1S/C14H13ClN/c15-14-10-4-5-11-16(14)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/q+1/b9-6+
InChIKeyGPCYBNOENSDKKU-RMKNXTFCSA-N
MW230.72 g/mol
LogP3.34
Rot. Bonds3

About 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium

2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium (PubChem CID 101166091) has the molecular formula C14H13ClN+ and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium.

Molecular Properties

Compound Name2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
PubChem CID101166091
Molecular FormulaC14H13ClN+
Molecular Weight230.72 g/mol
Exact Mass230.07
IUPAC Name2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
SMILESClc1cccc[n+]1C/C=C/c1ccccc1
InChIInChI=1S/C14H13ClN/c15-14-10-4-5-11-16(14)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/q+1/b9-6+
InChIKeyGPCYBNOENSDKKU-RMKNXTFCSA-N
XLogP3.34
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

hexafluoroantimony(1-);1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-2-carbonitrile
CID 22005428
1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 171336477
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium
CID 118204465
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817
CID 140512150
CID 140512150
benzene;but-1-enylbenzene
CID 157481332
1-butyl-2-chloropyridin-1-ium
CID 139697433
2-chloro-1-[(4-chlorophenyl)methyl]pyridin-1-ium
CID 139806026
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
chloro(3-phenylprop-2-enyl)silane
CID 154264872
(NE)-N-[[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 172959662

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium?
The IUPAC name of 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium (CID 101166091) is 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium.
What is the SMILES notation for 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium?
The canonical SMILES for 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium is Clc1cccc[n+]1C/C=C/c1ccccc1.
What is the InChIKey of 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium?
The InChIKey is GPCYBNOENSDKKU-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H13ClN/c15-14-10-4-5-11-16(14)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/q+1/b9-6+.
What are the key properties of 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium?
2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium has a molecular weight of 230.72 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium is sourced from PubChem (CID 101166091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).